CID 131823103

Dg(9m5/9m5/0:0)

Structural Information

Molecular Formula
C41H68O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C41H68O7/c1-5-7-17-23-35-29-33(3)38(46-35)25-19-13-9-11-15-21-27-40(43)45-32-37(31-42)48-41(44)28-22-16-12-10-14-20-26-39-34(4)30-36(47-39)24-18-8-6-2/h29-30,37,42H,5-28,31-32H2,1-4H3/t37-/m0/s1
InChIKey
WRHXZXSKMKBYLG-QNGWXLTQSA-N
Compound name
[(2S)-3-hydroxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

672.4965 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.50378 285.9
[M+Na]+ 695.48572 283.3
[M-H]- 671.48922 289.2
[M+NH4]+ 690.53032 263.8
[M+K]+ 711.45966 279.6
[M+H-H2O]+ 655.49376 276.6
[M+HCOO]- 717.49470 272.6
[M+CH3COO]- 731.51035 275.2
[M+Na-2H]- 693.47117 271.8
[M]+ 672.49595 304.3
[M]- 672.49705 304.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.